4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine

C57H52FN3O — CID 170931048

About 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine

4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine (PubChem CID 170931048) has the molecular formula C57H52FN3O and a molecular weight of 829.15 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170931048
• Molecular Formula: C57H52FN3O
• Molecular Weight: 829.15 g/mol
• Exact Mass: 828.50
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]c1ccc2oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])(C)C)c5)cn4)cccc3c2c1F
• InChI: InChI=1S/C57H52FN3O/c1-37(2)49-32-53(43-13-7-5-8-14-43)60-35-45(49)26-23-41-29-40(30-42(31-41)24-27-46-36-61-54(33-50(46)38(3)4)44-15-9-6-10-16-44)22-21-39-25-28-52(59-34-39)47-17-11-18-48-56-51(58)19-12-20-55(56)62-57(47)48/h5-20,25,28-38H,21-24,26-27H2,1-4H3/i19D,21D2,22D2,23D2,24D2,26D2,27D2,37D,38D
• InChIKey: YOLNBRZJUAGFLO-OHZRFWBBSA-N
• XLogP: 14.51
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.15
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine (CID 170931048) is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine is [2H]c1ccc2oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])(C)C)cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])(C)C)c5)cn4)cccc3c2c1F.

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

The InChIKey is YOLNBRZJUAGFLO-OHZRFWBBSA-N. The full InChI is InChI=1S/C57H52FN3O/c1-37(2)49-32-53(43-13-7-5-8-14-43)60-35-45(49)26-23-41-29-40(30-42(31-41)24-27-46-36-61-54(33-50(46)38(3)4)44-15-9-6-10-16-44)22-21-39-25-28-52(59-34-39)47-17-11-18-48-56-51(58)19-12-20-55(56)62-57(47)48/h5-20,25,28-38H,21-24,26-27H2,1-4H3/i19D,21D2,22D2,23D2,24D2,26D2,27D2,37D,38D.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine?

4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine has a molecular weight of 829.15 g/mol, XLogP of 14.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).